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Fundamental Problems in Combustion Physics Driving Renewable Energy Conversion
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Fundamental Problems in Combustion Physics Driving Renewable Energy Conversion

A special issue of Energies (ISSN 1996-1073). This special issue belongs to the section "I2: Energy and Combustion Science".

Deadline for manuscript submissions: 15 September 2026 | Viewed by 3400

Editor

Prof. Dr. Michael Liberman

E-Mail Website
Guest Editor
The Nordic Institute for Theoretical Physics, KTH Royal Institute of Technology and Stockholm University, Hannes Alfvéns väg 12, 114 21 Stockholm, Sweden
Interests: combustion and flame theory and modeling; dust explosions; detonation; exciton; bose condensation; magnetic biexcitons; high magnetic field; magnetic exciton

Special Issue Information

Dear Colleagues,

Combustion science serves as the foundation for energy conversion, propulsion systems, and emission control technologies. With the growing demand for sustainable energy solutions, understanding the fundamental physics of combustion processes has become more critical than ever. This Special Issue seeks to explore the underlying mechanisms that govern combustion phenomena across multiple scales—from molecular interactions to turbulent flame dynamics—and their implications for next-generation energy systems.

One of the key challenges in modern combustion research is bridging the gap between theoretical advancements and practical applications. While traditional combustion models have provided valuable insights, emerging technologies such as hydrogen combustion, carbon-neutral fuels, and plasma-assisted ignition demand new theoretical frameworks. Additionally, the integration of high-performance computing and machine learning offers unprecedented opportunities to refine predictive models and optimize combustion processes.

This Special Issue aims to showcase cutting-edge research that advances our understanding of combustion physics while addressing real-world energy challenges. Topics of interest include, but are not limited to, the following:

  • Microscopic mechanisms: Reaction kinetics, quantum chemistry of combustion intermediates, and catalytic combustion pathways;
  • Multiscale modeling: Coupling molecular dynamics with continuum approaches, machine learning for combustion simulations;
  • Emerging combustion paradigms: Low-temperature combustion, flameless oxidation, and turbulence-chemistry interactions;
  • Sustainable combustion strategies: Hydrogen and ammonia combustion, carbon capture-combustion integration, and emission reduction techniques;
  • Advanced diagnostics and simulations: High-fidelity experimental measurements, uncertainty quantification, and high-performance computing applications.

We invite original research articles, reviews, and case studies that contribute to the fundamental understanding of combustion processes and their applications in energy systems. Submissions that combine theoretical insights with experimental validation or computational modeling are particularly encouraged.

Prof. Dr. Michael Liberman
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-anonymized peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Energies is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • combustion
  • energy conversion
  • fuel

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Published Papers (4 papers)

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Research

31 pages, 9627 KB  
Article
AI-Enhanced Numerical Modeling for Structural Optimization of a Conceptual Large-Scale Coal MILD-oxy Combustion Boiler
by Weizhen Yu, Cong Yu, Feng Wang, Yongyi Xu, Peng Zou and Wei Wu
Energies 2026, 19(9), 2067; https://doi.org/10.3390/en19092067 - 24 Apr 2026
Viewed by 401
Abstract
To advance the design of novel clean coal-fired boilers, this study integrates artificial intelligence with numerical simulations to optimize a 130 MW conceptual boiler based on Moderate or Intense Low-oxygen Dilution (MILD) and oxy-coal combustion technologies. First, mathematical models for pulverized-coal MILD-oxy combustion [...] Read more.
To advance the design of novel clean coal-fired boilers, this study integrates artificial intelligence with numerical simulations to optimize a 130 MW conceptual boiler based on Moderate or Intense Low-oxygen Dilution (MILD) and oxy-coal combustion technologies. First, mathematical models for pulverized-coal MILD-oxy combustion are validated using experimental data from a 0.58 MW pilot-scale boiler and then applied to the full-scale 130 MW boiler. An orthogonal experimental design with four factors and five levels is employed to generate 25 simulation cases, evaluating the effects of burner nozzle configuration and furnace geometry on boiler performance. Based on the simulation dataset, mutual information analysis is conducted to identify key influencing features, guiding nine additional simulations to refine samples in critical design areas. Finally, using the complete 34 simulation data, an optimal boiler structure is identified using support vector machine and multi-objective optimization algorithms. The results indicate that both the burner circumferential diameter and the O2/CO2 inlet diameter are positively correlated with nitrogen oxide (NOx) emissions, whereas the former is negatively correlated with the wall thermal non-uniformity. After optimization, the average char burnout rate increased by 1.4%, NOx emissions decreased by 4%, and wall heat non-uniformity coefficient reduced by 1.1%, demonstrating the effectiveness of the proposed approach. Full article
(This article belongs to the Special Issue Fundamental Problems in Combustion Physics Driving Renewable Energy Conversion)
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20 pages, 2308 KB  
Article
Effect of Pressure on the Selectivity of Supercritical CO2 Extraction During the Fractionation of a Fatty Acid Ethyl Ester Mixture: Numerical Simulation and Experiment
by Sergey V. Mazanov, Almaz U. Aetov and Alexander S. Zakharov
Energies 2026, 19(7), 1634; https://doi.org/10.3390/en19071634 - 26 Mar 2026
Viewed by 682
Abstract
The high viscosity of biodiesel fuel, caused by the presence of saturated fatty acid esters, limits its application, particularly at low temperatures. Supercritical fluid extraction (SFE) using carbon dioxide represents a promising method for selective fractionation, enabling the removal of high-viscosity saturated components [...] Read more.
The high viscosity of biodiesel fuel, caused by the presence of saturated fatty acid esters, limits its application, particularly at low temperatures. Supercritical fluid extraction (SFE) using carbon dioxide represents a promising method for selective fractionation, enabling the removal of high-viscosity saturated components and the enrichment of the fuel with less viscous unsaturated esters. However, the rational design of such processes requires a deep understanding of the interrelationship between flow hydrodynamics, thermodynamic conditions, and mass transfer in a supercritical medium. In this work, a comprehensive computational fluid dynamics (CFD) modeling study of the fractionation process was performed for a model ethyl oleate/ethyl palmitate mixture (25.28:74.72 wt.%) in supercritical CO2 at pressures of 11 and 14 MPa and a temperature of 40 °C. A three-dimensional model of a laboratory-scale extractor was developed using the Ansys Fluent software version 2020 R1 environment. Since the target esters are absent from the standard material database, a custom property library and compiled User-Defined Function (UDF) routines were developed. These describe the temperature dependence of density, viscosity, heat capacity, and thermal conductivity for both the individual components and their mixture using established mixing rules. The calculations employed an Eulerian multiphase model, the realizable k–ε turbulence model, and species transport equations. The modeling revealed pronounced selectivity: under the chosen thermodynamic conditions, ethyl palmitate is extracted preferentially over ethyl oleate, with this difference becoming more pronounced as pressure increases. The developed and verified CFD model deepens the fundamental understanding of hydrodynamics and mass transfer during supercritical fractionation and serves as a basis for optimizing process parameters to produce biodiesel with reduced viscosity. The regime at P = 14 MPa and t = 40 °C provides the most favorable thermodynamic and hydrodynamic conditions for the selective removal of saturated esters. Full article
(This article belongs to the Special Issue Fundamental Problems in Combustion Physics Driving Renewable Energy Conversion)
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18 pages, 3143 KB  
Article
Laminar Flame Speed Measurement and Combustion Kinetic Mechanism Optimization of NH3/H2/Air Mixtures
by Yongjie Jiao, Lei Wang and Yijun Wang
Energies 2026, 19(6), 1480; https://doi.org/10.3390/en19061480 - 16 Mar 2026
Viewed by 579
Abstract
To address the limitations of existing NH3/H2 combustion mechanisms, laminar flame speeds of NH3/H2/air mixtures were measured using the heat flux method over a range of equivalence ratios from 0.7 to 1.6 at different blending ratios. [...] Read more.
To address the limitations of existing NH3/H2 combustion mechanisms, laminar flame speeds of NH3/H2/air mixtures were measured using the heat flux method over a range of equivalence ratios from 0.7 to 1.6 at different blending ratios. The results indicate that current mechanisms exhibit large prediction errors under fuel-rich conditions. Subsequently, based on the original mechanism, the pre-exponential factors of 13 key reactions were optimized using a particle swarm optimization algorithm, leading to the development of a new NH3/H2 chemical kinetic mechanism. The optimized mechanism not only improves the prediction of laminar flame speeds for NH3/H2/air mixtures but also significantly enhances accuracy in the fuel-rich region. In addition, it accurately predicts the ignition delay times of NH3/H2 and reliably reproduces the concentrations of H2O, NH3, NO, and N2O under low-equivalence-ratio conditions. Although the optimized mechanism was not specifically developed for pure NH3 or pure H2 fuels, it still performs well in describing their combustion characteristics. Overall, the optimized mechanism provides reliable predictions for both the laminar flame speeds and ignition delay times of NH3/H2 mixtures. Full article
(This article belongs to the Special Issue Fundamental Problems in Combustion Physics Driving Renewable Energy Conversion)
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15 pages, 3899 KB  
Article
Experimental and Kinetic Study of Laminar Burning Velocities for NH3/CH4/O2/NO/CO2 Premixed Flames
by Zuochao Yu, Yong He, Junjie Jiang, Wubin Weng, Siyu Liu, Shixing Wang and Zhihua Wang
Energies 2025, 18(18), 4853; https://doi.org/10.3390/en18184853 - 12 Sep 2025
Viewed by 1345
Abstract
Ammonia, as a promising carbon-neutral fuel, has attracted growing attention for blended combustion applications from academia to industry. Low-NOx-combustion strategies such as staged combustion, oxygen-enriched combustion, and exhaust gas recirculation may lead to ammonia combustion in CO2-rich and NO-rich [...] Read more.
Ammonia, as a promising carbon-neutral fuel, has attracted growing attention for blended combustion applications from academia to industry. Low-NOx-combustion strategies such as staged combustion, oxygen-enriched combustion, and exhaust gas recirculation may lead to ammonia combustion in CO2-rich and NO-rich environments. In this work, the laminar burning velocities (SL) in NH3/CH4/O2/NO/CO2 flames with various ammonia blended ratios under atmospheric pressure were investigated using the heat flux method. The addition of NO to the oxidizer significantly enhances SL, with the enhancement factor ξ proportional to the NO fraction in the oxidizer and strongly dependent on the fuel composition. Chemical effects rather than thermal-diffusion effects dominate the enhancement of SL. Kinetic analysis shows that NO actively participates in the reaction network during the early flame stage, promoting the formation of key radicals such as H and OH through pathways like NH2 + NO = NNH + OH and NNH = N2 + H, thereby accelerating chain-branching and sustaining flame propagation. Full article
(This article belongs to the Special Issue Fundamental Problems in Combustion Physics Driving Renewable Energy Conversion)
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